[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C17H13FN2O5 — CID 2508563

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O5/c18-13-4-6-14(7-5-13)19-16(21)11-25-17(22)10-3-12-1-8-15(9-2-12)20(23)24/h1-10H,11H2,(H,19,21)/b10-3+
InChIKeyNOANSNZVCFQFQS-XCVCLJGOSA-N
MW344.30 g/mol
LogP2.93
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2508563) has the molecular formula C17H13FN2O5 and a molecular weight of 344.30 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2508563
Molecular FormulaC17H13FN2O5
Molecular Weight344.30 g/mol
Exact Mass344.08
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1
InChIInChI=1S/C17H13FN2O5/c18-13-4-6-14(7-5-13)19-16(21)11-25-17(22)10-3-12-1-8-15(9-2-12)20(23)24/h1-10H,11H2,(H,19,21)/b10-3+
InChIKeyNOANSNZVCFQFQS-XCVCLJGOSA-N
XLogP2.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2508563) is [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is NOANSNZVCFQFQS-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H13FN2O5/c18-13-4-6-14(7-5-13)19-16(21)11-25-17(22)10-3-12-1-8-15(9-2-12)20(23)24/h1-10H,11H2,(H,19,21)/b10-3+.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 344.30 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2508563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).